get_hardness_num Function

private elemental function get_hardness_num(num) result(eta)

Get chemical hardness for a given atomic number

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num	Atomic number

Return Value real(kind=wp)

Chemical hardness

Source Code

elemental function get_hardness_num(num) result(eta)

   !> Atomic number
   integer, intent(in) :: num

   !> Chemical hardness
   real(wp) :: eta

   if (num > 0 .and. num <= size(chemical_hardness)) then
      eta = chemical_hardness(num)
   else
      eta = 0.0_wp
   end if

end function get_hardness_num